tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate

C34H42ClN3O8S — CID 70911158

IUPACtert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3c2C=C(OC)C(OC)C3)cc1OC(C)c1cccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C34H42ClN3O8S/c1-20(22-9-8-10-25(30(22)35)44-18-21-11-13-37(14-12-21)33(40)46-34(2,3)4)45-28-17-29(47-31(28)32(39)43-7)38-19-36-23-15-26(41-5)27(42-6)16-24(23)38/h8-10,16-17,19-21,26H,11-15,18H2,1-7H3
InChIKeyXHJLBIMFLDHDIW-UHFFFAOYSA-N
MW688.24 g/mol
LogP7.10
Rot. Bonds10

About tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 70911158) has the molecular formula C34H42ClN3O8S and a molecular weight of 688.24 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID70911158
Molecular FormulaC34H42ClN3O8S
Molecular Weight688.24 g/mol
Exact Mass687.24
IUPAC Nametert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3c2C=C(OC)C(OC)C3)cc1OC(C)c1cccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C34H42ClN3O8S/c1-20(22-9-8-10-25(30(22)35)44-18-21-11-13-37(14-12-21)33(40)46-34(2,3)4)45-28-17-29(47-31(28)32(39)43-7)38-19-36-23-15-26(41-5)27(42-6)16-24(23)38/h8-10,16-17,19-21,26H,11-15,18H2,1-7H3
InChIKeyXHJLBIMFLDHDIW-UHFFFAOYSA-N
XLogP7.10
TPSA110.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.24
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate (CID 70911158) is tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate is COC(=O)c1sc(-n2cnc3c2C=C(OC)C(OC)C3)cc1OC(C)c1cccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)c1Cl.
What is the InChIKey of tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is XHJLBIMFLDHDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O8S/c1-20(22-9-8-10-25(30(22)35)44-18-21-11-13-37(14-12-21)33(40)46-34(2,3)4)45-28-17-29(47-31(28)32(39)43-7)38-19-36-23-15-26(41-5)27(42-6)16-24(23)38/h8-10,16-17,19-21,26H,11-15,18H2,1-7H3.
What are the key properties of tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 688.24 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 70911158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).